ソフトウェア 名称 バージョン 分類 PHENIX1.9_1692精密化 iMOSFLMデータ削減 SCALAデータスケーリング PHASER位相決定
精密化 構造決定の手法 : 分子置換 / 解像度 : 2.22→62.731 Å / SU ML : 0.28 / 交差検証法 : THROUGHOUT / σ(F) : 1.35 / 位相誤差 : 24.04 / 立体化学のターゲット値 : MLRfactor 反射数 %反射 Selection details Rfree 0.2357 4019 4.99 % RANDOM Rwork 0.2078 - - - obs 0.2092 80484 99.74 % -
溶媒の処理 減衰半径 : 0.9 Å / VDWプローブ半径 : 1.11 Å / 溶媒モデル : FLAT BULK SOLVENT MODEL精密化ステップ サイクル : LAST / 解像度 : 2.22→62.731 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 7344 0 259 637 8240
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.004 7716 X-RAY DIFFRACTION f_angle_d1.002 10355 X-RAY DIFFRACTION f_dihedral_angle_d17.922 2798 X-RAY DIFFRACTION f_chiral_restr0.036 1053 X-RAY DIFFRACTION f_plane_restr0.003 1359
LS精密化 シェル 大きな表を表示 (7 x 29) 大きな表を隠す 解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)2.22-2.2461 0.3045 121 0.3187 2614 X-RAY DIFFRACTION 99 2.2461-2.2735 0.3313 134 0.316 2537 X-RAY DIFFRACTION 99 2.2735-2.3023 0.322 140 0.3101 2592 X-RAY DIFFRACTION 98 2.3023-2.3326 0.3497 122 0.2905 2592 X-RAY DIFFRACTION 99 2.3326-2.3646 0.3523 130 0.2802 2620 X-RAY DIFFRACTION 100 2.3646-2.3983 0.2896 139 0.2677 2612 X-RAY DIFFRACTION 100 2.3983-2.4341 0.3076 140 0.2607 2604 X-RAY DIFFRACTION 100 2.4341-2.4722 0.2644 148 0.2453 2599 X-RAY DIFFRACTION 100 2.4722-2.5127 0.2892 145 0.2454 2601 X-RAY DIFFRACTION 100 2.5127-2.556 0.2825 130 0.2388 2634 X-RAY DIFFRACTION 100 2.556-2.6025 0.2673 131 0.2295 2622 X-RAY DIFFRACTION 100 2.6025-2.6526 0.2552 140 0.2262 2592 X-RAY DIFFRACTION 100 2.6526-2.7067 0.2652 140 0.2248 2633 X-RAY DIFFRACTION 100 2.7067-2.7656 0.2408 143 0.2163 2615 X-RAY DIFFRACTION 100 2.7656-2.8299 0.2712 131 0.2029 2627 X-RAY DIFFRACTION 100 2.8299-2.9007 0.2272 125 0.2206 2663 X-RAY DIFFRACTION 100 2.9007-2.9791 0.2247 121 0.2056 2614 X-RAY DIFFRACTION 100 2.9791-3.0668 0.2487 125 0.212 2645 X-RAY DIFFRACTION 100 3.0668-3.1657 0.256 149 0.2228 2615 X-RAY DIFFRACTION 100 3.1657-3.2789 0.2435 153 0.2229 2645 X-RAY DIFFRACTION 100 3.2789-3.4102 0.2819 136 0.2059 2648 X-RAY DIFFRACTION 100 3.4102-3.5654 0.2108 155 0.1941 2620 X-RAY DIFFRACTION 100 3.5654-3.7533 0.2217 149 0.1833 2642 X-RAY DIFFRACTION 100 3.7533-3.9884 0.2108 134 0.1866 2660 X-RAY DIFFRACTION 100 3.9884-4.2963 0.2042 143 0.177 2672 X-RAY DIFFRACTION 100 4.2963-4.7285 0.1818 143 0.1613 2677 X-RAY DIFFRACTION 100 4.7285-5.4124 0.1766 146 0.1683 2706 X-RAY DIFFRACTION 100 5.4124-6.8178 0.2288 167 0.1939 2703 X-RAY DIFFRACTION 100 6.8178-62.7562 0.2458 139 0.2215 2861 X-RAY DIFFRACTION 100
精密化 TLS 手法 : refined / Origin x : -26.1797 Å / Origin y : 2.0739 Å / Origin z : -3.5018 Å11 12 13 21 22 23 31 32 33 T 0.2002 Å2 0.0059 Å2 -0.0015 Å2 - 0.2332 Å2 0.0087 Å2 - - 0.2307 Å2 L 0.1246 °2 -0.0181 °2 0.0552 °2 - 0.3756 °2 0.0301 °2 - - 0.1643 °2 S -0.0174 Å ° 0.0142 Å ° 0.0032 Å ° 0.0032 Å ° 0.0113 Å ° -0.0216 Å ° 0.0113 Å ° 0.0298 Å ° -0 Å °
精密化 TLSグループ Selection details : all